CID 24208997

853329-76-7

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CC1=CSC(=N1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OC)C
InChI
InChI=1S/C18H22N2O3S/c1-9-8-24-16(19-9)15-13(17(22)23-5)10(2)20-11-6-18(3,4)7-12(21)14(11)15/h8,15,20H,6-7H2,1-5H3
InChIKey
SHPYMCDBMFKDCH-UHFFFAOYSA-N
Compound name
methyl 2,7,7-trimethyl-4-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 180.1
[M+Na]+ 369.12432 189.3
[M-H]- 345.12782 184.2
[M+NH4]+ 364.16892 196.2
[M+K]+ 385.09826 184.3
[M+H-H2O]+ 329.13236 173.9
[M+HCOO]- 391.13330 190.2
[M+CH3COO]- 405.14895 210.6
[M+Na-2H]- 367.10977 177.3
[M]+ 346.13455 182.7
[M]- 346.13565 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.